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Protonated Histine charges are wrong #10

Closed cstein closed 8 years ago

cstein commented 10 years ago

It looks like protonated histidine charges are calculated to be zero (they should be +1) by the underlying Open Babel framework.

I propose as a temporary work-around to match the protonated histidine explicitly by SMARTS and change the charge accordingly.

cstein commented 8 years ago

This is an issue with OpenBabel and not with FragIt. There are no current solutions to problems like this unfortunately.